Sentence examples for molecular modelling version from inspiring English sources
Discovery Studio was used for molecular modelling (version 3.1, Accelrys).
Energy minimisations were performed for 51, 52 and 53 using Maestro molecular modelling software (version 9.0 Schrodinger).
The concept, issues of implementation and file formats of the GRadient-based Optimization Workflow for the Automated Development of Molecular Models 'GROW' (version 1.0) software tool are described.
The volume of interacting partners (vol) was calculated using 3v: Voss Volume Voxelator (version 1.2) [28], solvent-accessible surface area (SASA) using DSSP [29], while hydration free energy (HFE), electrostatic energy (EE) and radius of gyration (Rgyr) were calculated using TINKER molecular modeling package (version 4.2) [30].
The computational studies were performed on a workstation running Microsoft Windows 7, which was employed for the work with the molecular modeling package Discovery Studio version 3.5 and PipelinePilot 8.0.1.
Molecular modelling: All ligands were built and minimised using Schrödinger software running under Maestro version 9.0.
The current version of the QMEAN scoring function has been implemented based on the open source molecular modelling and visualization framework OpenStructure (www.openstructure.org) (Biasini et al., 2010).
Glazer's is named David Rooklin; he is a scientist doing postdoctoral work in molecular modelling at N.Y.U.
DDB performed the molecular modelling experiments.
Molecular modelling: Models of androstenedione, letrozole, STX64, 18 a and 18 b were built and minimised using the Schroedinger software running under Maestro version 9.0.
